Materials Modelling using Density Functional Theory
This book is an introduction to the computational modeling and design of materials starting from the fundamental laws of quantum mechanics and using density functional theory. The presentation revolves around the idea that it is possible to formulate a quantum theory of materials whereby apparently unrelated properties are rationalized using a universal mathematical model, represented by the Schrödinger equation, and subsequently computed using density functional theory. For this reason the emphasis is placed on the unifying concepts, and simple heuristic arguments are provided whenever possible. The book was inspired by a series of lectures for senior undergraduates and first-year graduate students in materials science delivered by the author, and has been adopted as a reference textbook by a number of MSE departments.
An Introduction to Density Functional Theory for Experimentalists
The following series of YouTube videos are a short introduction to density functional theory and its applications. The videos were recorded during a summer school held at Cornell University in July 2016, within the framework of the NSF Materials Innovation Platform PARADIM led by Prof. Darrell Schlom. Lecture notes and tutorials are available at https://www.paradim.org/cu_ss_2016. A second school was held again at Cornell University in 2018, and the lecture materials can be found at this link: https://www.paradim.org/cu_ss_2018